
 CHEMBL1096844

 35 38  0  0  0  0  0  0  0  0999 V2000
   -1.5083    0.2243    0.5625 C   0  0  0  0  0
   -0.9740   -0.4896   -0.5060 C   0  0  0  0  0
    0.3969   -0.4300   -0.7711 C   0  0  0  0  0
    1.2616    0.3381    0.0295 C   0  0  0  0  0
    0.7012    1.0385    1.1113 C   0  0  0  0  0
   -0.6719    0.9896    1.3700 C   0  0  0  0  0
    2.7124    0.3784   -0.2534 C   0  0  0  0  0
    3.4358    1.5704   -0.4520 C   0  0  0  0  0
    4.8221    1.5332   -0.7082 C   0  0  0  0  0
    5.5323    0.3241   -0.8033 C   0  0  0  0  0
    4.7991   -0.8566   -0.6206 C   0  0  0  0  0
    3.4258   -0.8303   -0.3430 C   0  0  0  0  0
    6.9871    0.2999   -1.0857 C   0  0  0  0  0
    7.5743    1.2327   -1.9644 C   0  0  0  0  0
    8.9627    1.2291   -2.2224 C   0  0  0  0  0
    9.7576    0.2645   -1.6037 C   0  0  0  0  0
    9.2127   -0.6899   -0.7354 C   0  0  0  0  0
    7.8329   -0.6475   -0.4859 C   0  0  0  0  0
   11.3949    0.4869   -2.0923 S   0  0  0  0  0
   10.9164    1.8214   -3.0517 C   0  0  0  0  0
    9.6360    2.1131   -3.0506 N   0  0  0  0  0
    2.8032    2.8596   -0.4278 C   0  0  0  0  0
    2.3254    3.9194   -0.4028 N   0  0  0  0  0
   -2.5754    0.1861    0.7653 H   0  0  0  0  0
   -1.6237   -1.0899   -1.1376 H   0  0  0  0  0
    0.7867   -0.9886   -1.6200 H   0  0  0  0  0
    1.3288    1.6347    1.7712 H   0  0  0  0  0
   -1.0860    1.5521    2.2032 H   0  0  0  0  0
    5.3514    2.4789   -0.8305 H   0  0  0  0  0
    5.2843   -1.8278   -0.7018 H   0  0  0  0  0
    2.9105   -1.7789   -0.1933 H   0  0  0  0  0
    6.9754    1.9808   -2.4754 H   0  0  0  0  0
    9.8401   -1.4365   -0.2581 H   0  0  0  0  0
    7.4276   -1.3781    0.2132 H   0  0  0  0  0
   11.6357    2.3895   -3.6271 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 22  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 35  1  0  0  0
 22 23  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1096844

>  <PubChem CID>
46888086

>  <Formula>
C20H12N2S

>  <Molecular Weight>
312.390000

>  <IUPAC Name>
5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=C(C=C(C=C2)C3=CC4=C(C=C3)SC=N4)C#N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=C(C=C(C=C2)C3=CC4=C(C=C3)SC=N4)C#N

>  <InChI Std. ID>
InChI=1S/C20H12N2S/c21-12-17-10-15(6-8-18(17)14-4-2-1-3-5-14)16-7-9-20-19(11-16)22-13-23-20/h1-11,13H

>  <InChI Key>
JZWOETATNMCUMV-UHFFFAOYSA-N

